3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one

C20H14F2O5 — CID 8829049

IUPAC3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
SMILESCOc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1OC(F)F
InChIInChI=1S/C20H14F2O5/c1-25-18-10-12(7-9-17(18)27-20(21)22)6-8-15(23)14-11-13-4-2-3-5-16(13)26-19(14)24/h2-11,20H,1H3/b8-6+
InChIKeyKASSRRJWFAOROX-SOFGYWHQSA-N
MW372.32 g/mol
LogP4.30
Rot. Bonds6

About 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one

3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one (PubChem CID 8829049) has the molecular formula C20H14F2O5 and a molecular weight of 372.32 g/mol. Its IUPAC name is 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
PubChem CID8829049
Molecular FormulaC20H14F2O5
Molecular Weight372.32 g/mol
Exact Mass372.08
IUPAC Name3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
SMILESCOc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1OC(F)F
InChIInChI=1S/C20H14F2O5/c1-25-18-10-12(7-9-17(18)27-20(21)22)6-8-15(23)14-11-13-4-2-3-5-16(13)26-19(14)24/h2-11,20H,1H3/b8-6+
InChIKeyKASSRRJWFAOROX-SOFGYWHQSA-N
XLogP4.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27898901
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563214
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one (CID 8829049) is 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one is COc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1OC(F)F.
What is the InChIKey of 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is KASSRRJWFAOROX-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H14F2O5/c1-25-18-10-12(7-9-17(18)27-20(21)22)6-8-15(23)14-11-13-4-2-3-5-16(13)26-19(14)24/h2-11,20H,1H3/b8-6+.
What are the key properties of 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 372.32 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 8829049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).